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LiTlSb

Alexandria ALEX

Alex-ID: agm005600549 · Space group: C2/m (#12)

Basic Information

Formula
LiTlSb
Alex-ID
agm005600549
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.75
ų
Cell a
4.4440
Å
Cell b
5.0132
Å
Cell c
9.1568
Å
α angle
65.65
°
β angle
75.84
°
γ angle
63.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlSb
Li
2.00 · 33.3%
Tl
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.2544
eV/atom
Corrected total energy
-18.3316
eV
Raw total energy
-18.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1259
eV
DOS at Fermi level
1.5544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4112_spg2

Decomposition

Tl2Sb Li2Sb

Computed at

2023-06-17 18:58:46.714770

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005600549).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005600549
data_agm005600549
_cell_length_a     4.44397
_cell_length_b     5.01320
_cell_length_c     9.15680
_cell_angle_alpha  65.64749
_cell_angle_beta   75.84148
_cell_angle_gamma  63.41612
_cell_volume       165.74874
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.52540 0.88395 0.01553 1.00000
  Li2 Li 0.83420 0.40489 0.88054 1.00000
  Tl1 Tl 0.50310 0.37181 0.57598 1.00000
  Tl2 Tl 0.85648 0.91702 0.32009 1.00000
  Sb1 Sb 0.15454 0.86518 0.78018 1.00000
  Sb2 Sb 0.20505 0.42366 0.11588 1.00000
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